2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

C27H39ClN5O8P — CID 174357457

About 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 174357457) has the molecular formula C27H39ClN5O8P and a molecular weight of 628.06 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174357457
• Molecular Formula: C27H39ClN5O8P
• Molecular Weight: 628.06 g/mol
• Exact Mass: 627.22
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@@](CCl)(OC)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)Oc1ccccc1
• InChI: InChI=1S/C27H39ClN5O8P/c1-5-19(6-2)14-39-26(36)18(3)32-42(37,41-20-10-8-7-9-11-20)40-16-27(15-28,38-4)24(35)23(34)21-12-13-22-25(29)30-17-31-33(21)22/h7-13,17-19,23-24,34-35H,5-6,14-16H2,1-4H3,(H,32,37)(H2,29,30,31)/t18-,23-,24-,27+,42?/m0/s1
• InChIKey: IKBPDDKDMJVBLN-WTNCSCMISA-N
• XLogP: 3.49
• TPSA: 179.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.06
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 174357457) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@@](CCl)(OC)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IKBPDDKDMJVBLN-WTNCSCMISA-N. The full InChI is InChI=1S/C27H39ClN5O8P/c1-5-19(6-2)14-39-26(36)18(3)32-42(37,41-20-10-8-7-9-11-20)40-16-27(15-28,38-4)24(35)23(34)21-12-13-22-25(29)30-17-31-33(21)22/h7-13,17-19,23-24,34-35H,5-6,14-16H2,1-4H3,(H,32,37)(H2,29,30,31)/t18-,23-,24-,27+,42?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 628.06 g/mol, XLogP of 3.49, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174357457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).